REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1dv3_1_H DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRKS VVAAML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.310 176.300 0.017 0.000 2.045 11 D CA 0.000 54.005 54.000 0.009 0.000 0.868 11 D CB 0.000 40.807 40.800 0.012 0.000 0.688 12 L N 2.573 123.805 121.223 0.015 0.000 2.042 12 L HA -0.112 4.228 4.340 0.000 0.000 0.210 12 L C 2.390 179.278 176.870 0.029 0.000 1.076 12 L CA 1.875 56.727 54.840 0.020 0.000 0.749 12 L CB -0.350 41.716 42.059 0.012 0.000 0.893 12 L HN 0.652 nan 8.230 nan 0.000 0.432 13 A N -0.986 121.850 122.820 0.025 0.000 1.883 13 A HA -0.235 4.085 4.320 0.000 0.000 0.217 13 A C 2.437 180.056 177.584 0.059 0.000 1.186 13 A CA 2.255 54.310 52.037 0.030 0.000 0.624 13 A CB -0.705 18.308 19.000 0.023 0.000 0.822 13 A HN 0.438 nan 8.150 nan 0.000 0.444 14 S N -0.626 115.111 115.700 0.061 0.000 2.368 14 S HA -0.140 4.330 4.470 0.000 0.000 0.225 14 S C 1.864 176.541 174.600 0.129 0.000 1.030 14 S CA 1.439 59.693 58.200 0.089 0.000 0.999 14 S CB -0.430 62.801 63.200 0.051 0.000 0.844 14 S HN 0.531 nan 8.310 nan 0.000 0.459 15 L N 1.870 123.150 121.223 0.096 0.000 2.083 15 L HA 0.049 4.389 4.340 0.000 0.000 0.209 15 L C 2.233 179.214 176.870 0.185 0.000 1.083 15 L CA 1.758 56.676 54.840 0.131 0.000 0.752 15 L CB -1.017 41.088 42.059 0.077 0.000 0.899 15 L HN 0.222 nan 8.230 nan 0.000 0.433 16 A N -0.410 122.485 122.820 0.125 0.000 1.873 16 A HA -0.185 4.135 4.320 0.000 0.000 0.215 16 A C 2.263 179.932 177.584 0.143 0.000 1.186 16 A CA 1.856 53.955 52.037 0.104 0.000 0.616 16 A CB -0.926 18.099 19.000 0.042 0.000 0.823 16 A HN 0.456 nan 8.150 nan 0.000 0.442 17 I N -1.770 118.893 120.570 0.156 0.000 2.394 17 I HA -0.170 4.000 4.170 0.000 0.000 0.251 17 I C 2.130 178.458 176.117 0.353 0.000 1.136 17 I CA 1.244 62.658 61.300 0.190 0.000 1.425 17 I CB -0.453 37.670 38.000 0.205 0.000 1.079 17 I HN 0.487 nan 8.210 nan 0.000 0.425 18 Y N 0.597 121.040 120.300 0.239 0.000 2.163 18 Y HA -0.207 4.343 4.550 0.000 0.000 0.288 18 Y C 2.595 178.641 175.900 0.242 0.000 1.136 18 Y CA 1.983 60.242 58.100 0.266 0.000 1.147 18 Y CB -0.553 38.005 38.460 0.163 0.000 0.987 18 Y HN 0.160 nan 8.280 nan 0.000 0.509 19 S N 0.272 116.087 115.700 0.191 0.000 2.402 19 S HA -0.176 4.294 4.470 0.000 0.000 0.229 19 S C 1.753 176.394 174.600 0.069 0.000 1.021 19 S CA 1.207 59.453 58.200 0.077 0.000 0.974 19 S CB -0.832 62.445 63.200 0.128 0.000 0.800 19 S HN 0.588 nan 8.310 nan 0.000 0.484 20 F N 1.091 121.021 119.950 -0.034 0.000 2.134 20 F HA -0.097 4.430 4.527 0.000 0.000 0.299 20 F C 1.706 177.466 175.800 -0.067 0.000 1.097 20 F CA 1.172 59.117 58.000 -0.092 0.000 1.264 20 F CB -0.489 38.345 39.000 -0.277 0.000 1.001 20 F HN 0.216 nan 8.300 nan 0.000 0.479 21 W N 0.190 121.461 121.300 -0.049 0.000 2.402 21 W HA -0.177 4.483 4.660 0.000 0.000 0.286 21 W C 2.233 178.614 176.519 -0.231 0.000 1.221 21 W CA 0.312 57.560 57.345 -0.161 0.000 1.257 21 W CB -0.270 29.162 29.460 -0.046 0.000 1.120 21 W HN -0.021 nan 8.180 nan 0.000 0.551 22 I N -0.513 120.040 120.570 -0.028 0.000 2.142 22 I HA -0.292 3.878 4.170 0.000 0.000 0.240 22 I C 2.238 178.312 176.117 -0.072 0.000 1.078 22 I CA 1.467 62.717 61.300 -0.083 0.000 1.343 22 I CB -1.911 36.014 38.000 -0.126 0.000 1.046 22 I HN 0.014 nan 8.210 nan 0.000 0.405 23 F N 1.870 121.686 119.950 -0.223 0.000 2.069 23 F HA -0.273 4.254 4.527 0.000 0.000 0.298 23 F C 2.405 178.039 175.800 -0.277 0.000 1.113 23 F CA 1.606 59.461 58.000 -0.241 0.000 1.214 23 F CB -0.639 38.192 39.000 -0.282 0.000 0.978 23 F HN -0.006 nan 8.300 nan 0.000 0.474 24 L N 0.967 121.813 121.223 -0.628 0.000 2.042 24 L HA -0.111 4.229 4.340 0.000 0.000 0.210 24 L C 2.471 179.155 176.870 -0.310 0.000 1.076 24 L CA 2.152 56.628 54.840 -0.607 0.000 0.749 24 L CB -1.456 40.278 42.059 -0.542 0.000 0.893 24 L HN 0.242 nan 8.230 nan 0.000 0.432 25 A N -0.898 121.830 122.820 -0.154 0.000 1.930 25 A HA -0.036 4.284 4.320 0.000 0.000 0.217 25 A C 2.328 179.883 177.584 -0.048 0.000 1.175 25 A CA 1.419 53.431 52.037 -0.042 0.000 0.627 25 A CB -1.425 17.568 19.000 -0.011 0.000 0.815 25 A HN 0.521 nan 8.150 nan 0.000 0.443 26 G N -0.240 108.471 108.800 -0.148 0.000 2.402 26 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 26 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 26 G C 1.484 176.343 174.900 -0.068 0.000 1.162 26 G CA 1.126 46.170 45.100 -0.095 0.000 0.777 26 G HN 0.468 nan 8.290 nan 0.000 0.539 27 L N 0.885 121.910 121.223 -0.331 0.000 1.994 27 L HA 0.067 4.407 4.340 0.000 0.000 0.208 27 L C 2.700 179.555 176.870 -0.024 0.000 1.071 27 L CA 1.417 56.108 54.840 -0.249 0.000 0.745 27 L CB -0.453 41.270 42.059 -0.560 0.000 0.892 27 L HN 0.246 nan 8.230 nan 0.000 0.431 28 I N -1.460 119.077 120.570 -0.055 0.000 2.264 28 I HA -0.361 3.809 4.170 0.000 0.000 0.248 28 I C 2.409 178.532 176.117 0.012 0.000 1.111 28 I CA 1.742 63.033 61.300 -0.014 0.000 1.382 28 I CB -0.498 37.518 38.000 0.027 0.000 1.060 28 I HN 0.389 nan 8.210 nan 0.000 0.418 29 Y N 0.847 121.158 120.300 0.017 0.000 2.145 29 Y HA -0.367 4.183 4.550 0.000 0.000 0.286 29 Y C 2.624 178.532 175.900 0.013 0.000 1.145 29 Y CA 1.888 60.054 58.100 0.110 0.000 1.148 29 Y CB -0.669 37.882 38.460 0.151 0.000 0.981 29 Y HN 0.227 nan 8.280 nan 0.000 0.507 30 Y N 0.252 120.542 120.300 -0.017 0.000 2.114 30 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 30 Y C 2.064 177.845 175.900 -0.199 0.000 1.143 30 Y CA 2.054 60.092 58.100 -0.104 0.000 1.135 30 Y CB -0.828 37.608 38.460 -0.039 0.000 0.980 30 Y HN 0.157 nan 8.280 nan 0.000 0.499 31 L N 0.027 121.012 121.223 -0.396 0.000 2.012 31 L HA -0.254 4.086 4.340 0.000 0.000 0.210 31 L C 2.634 179.209 176.870 -0.491 0.000 1.073 31 L CA 1.844 56.395 54.840 -0.481 0.000 0.748 31 L CB -0.762 41.165 42.059 -0.220 0.000 0.891 31 L HN 0.269 nan 8.230 nan 0.000 0.431 32 Q N 0.298 119.779 119.800 -0.532 0.000 2.050 32 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 32 Q C 2.237 177.814 176.000 -0.706 0.000 0.980 32 Q CA 2.741 58.118 55.803 -0.710 0.000 0.840 32 Q CB -0.539 27.461 28.738 -1.230 0.000 0.898 32 Q HN 0.598 nan 8.270 nan 0.000 0.424 33 T N -2.195 111.934 114.554 -0.708 0.000 2.867 33 T HA -0.121 4.229 4.350 0.000 0.000 0.268 33 T C 1.654 176.095 174.700 -0.431 0.000 1.057 33 T CA 1.348 63.126 62.100 -0.537 0.000 1.136 33 T CB -0.310 68.270 68.868 -0.481 0.000 0.874 33 T HN 0.236 nan 8.240 nan 0.000 0.466 34 E N 1.946 121.859 120.200 -0.478 0.000 2.150 34 E HA -0.013 4.337 4.350 0.000 0.000 0.193 34 E C 1.618 178.038 176.600 -0.301 0.000 0.985 34 E CA 0.690 56.844 56.400 -0.410 0.000 0.814 34 E CB -0.485 28.843 29.700 -0.620 0.000 0.752 34 E HN 0.528 nan 8.360 nan 0.000 0.466 35 N N -0.196 118.308 118.700 -0.326 0.000 2.375 35 N HA 0.059 4.799 4.740 0.000 0.000 0.220 35 N C 0.101 175.468 175.510 -0.239 0.000 1.170 35 N CA 0.184 53.093 53.050 -0.235 0.000 0.833 35 N CB 0.211 38.565 38.487 -0.221 0.000 1.069 35 N HN 0.276 nan 8.380 nan 0.000 0.479 36 M N -0.723 118.695 119.600 -0.303 0.000 2.496 36 M HA 0.197 4.678 4.480 0.000 0.000 0.330 36 M C 0.937 177.130 176.300 -0.177 0.000 1.133 36 M CA -0.118 54.942 55.300 -0.401 0.000 0.964 36 M CB 0.667 32.852 32.600 -0.693 0.000 1.401 36 M HN -0.223 nan 8.290 nan 0.000 0.520 37 R N 1.118 121.562 120.500 -0.094 0.000 2.316 37 R HA 0.100 4.440 4.340 0.000 0.000 0.202 37 R C -0.219 176.103 176.300 0.037 0.000 1.029 37 R CA 0.841 56.929 56.100 -0.019 0.000 1.018 37 R CB 0.124 30.430 30.300 0.009 0.000 0.888 37 R HN 0.275 nan 8.270 nan 0.000 0.471 38 E N -1.929 118.308 120.200 0.063 0.000 2.331 38 E HA 0.373 4.723 4.350 0.000 0.000 0.275 38 E C 0.065 176.767 176.600 0.169 0.000 0.895 38 E CA -0.103 56.351 56.400 0.091 0.000 0.753 38 E CB 1.907 31.639 29.700 0.052 0.000 1.216 38 E HN 0.086 nan 8.360 nan 0.000 0.434 39 G N 1.408 110.277 108.800 0.114 0.000 2.199 39 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 39 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 39 G C -0.408 174.473 174.900 -0.031 0.000 0.982 39 G CA 0.271 45.398 45.100 0.044 0.000 0.632 39 G HN 0.380 nan 8.290 nan 0.000 0.529 40 Y N 0.818 121.107 120.300 -0.018 0.000 2.528 40 Y HA 0.628 5.178 4.550 0.000 0.000 0.335 40 Y C -1.742 174.153 175.900 -0.007 0.000 1.093 40 Y CA -2.396 55.697 58.100 -0.012 0.000 1.134 40 Y CB 0.908 39.361 38.460 -0.013 0.000 1.253 40 Y HN -0.027 nan 8.280 nan 0.000 0.478 41 P HA 0.176 nan 4.420 nan 0.000 0.272 41 P C -0.786 176.476 177.300 -0.063 0.000 1.230 41 P CA -0.379 62.789 63.100 0.113 0.000 0.788 41 P CB 0.531 32.278 31.700 0.079 0.000 0.949 42 L N 1.288 122.430 121.223 -0.134 0.000 2.467 42 L HA 0.170 4.510 4.340 0.000 0.000 0.270 42 L C 0.955 177.764 176.870 -0.101 0.000 1.205 42 L CA 0.349 55.061 54.840 -0.214 0.000 0.828 42 L CB -0.073 41.871 42.059 -0.191 0.000 1.101 42 L HN 0.413 nan 8.230 nan 0.000 0.479 43 E N 1.256 121.395 120.200 -0.101 0.000 2.320 43 E HA 0.372 4.722 4.350 0.000 0.000 0.264 43 E C -1.033 175.540 176.600 -0.046 0.000 0.923 43 E CA -1.030 55.334 56.400 -0.059 0.000 0.796 43 E CB 1.527 31.192 29.700 -0.058 0.000 1.262 43 E HN 0.483 nan 8.360 nan 0.000 0.428 44 N N 0.980 119.667 118.700 -0.022 0.000 2.445 44 N HA 0.022 4.762 4.740 0.000 0.000 0.264 44 N C 0.412 175.922 175.510 -0.000 0.000 1.227 44 N CA 0.042 53.089 53.050 -0.005 0.000 0.963 44 N CB 0.694 39.185 38.487 0.007 0.000 1.188 44 N HN 0.516 nan 8.380 nan 0.000 0.491 45 E N -0.079 120.138 120.200 0.028 0.000 2.463 45 E HA -0.169 4.182 4.350 0.000 0.000 0.201 45 E C 0.203 176.851 176.600 0.080 0.000 1.045 45 E CA 0.712 57.148 56.400 0.060 0.000 0.872 45 E CB 0.066 29.865 29.700 0.166 0.000 0.797 45 E HN 0.488 nan 8.360 nan 0.000 0.538 46 D N -1.513 118.915 120.400 0.047 0.000 2.369 46 D HA 0.047 4.687 4.640 0.000 0.000 0.211 46 D C 1.278 177.587 176.300 0.014 0.000 1.077 46 D CA 0.637 54.660 54.000 0.039 0.000 0.842 46 D CB 0.573 41.391 40.800 0.030 0.000 0.947 46 D HN 0.145 nan 8.370 nan 0.000 0.509 47 G N 0.514 109.314 108.800 0.000 0.000 2.234 47 G HA2 -0.266 3.694 3.960 0.000 0.000 0.235 47 G HA3 -0.266 3.694 3.960 0.000 0.000 0.235 47 G C 0.553 175.447 174.900 -0.011 0.000 0.997 47 G CA 0.363 45.456 45.100 -0.012 0.000 0.623 47 G HN 0.748 nan 8.290 nan 0.000 0.514 48 T N 0.022 114.573 114.554 -0.004 0.000 2.882 48 T HA 0.583 4.933 4.350 0.000 0.000 0.287 48 T C -2.453 172.244 174.700 -0.006 0.000 1.014 48 T CA -1.358 60.740 62.100 -0.002 0.000 1.049 48 T CB 1.851 70.720 68.868 0.002 0.000 1.001 48 T HN 0.079 nan 8.240 nan 0.000 0.525 49 P HA 0.304 nan 4.420 nan 0.000 0.264 49 P C -0.494 176.806 177.300 -0.000 0.000 1.193 49 P CA -0.106 62.994 63.100 -0.001 0.000 0.763 49 P CB 0.133 31.838 31.700 0.008 0.000 0.810 50 A N 3.695 126.512 122.820 -0.005 0.000 2.351 50 A HA 0.479 4.800 4.320 0.000 0.000 0.257 50 A C 1.562 179.151 177.584 0.009 0.000 1.087 50 A CA 0.326 52.362 52.037 -0.002 0.000 0.798 50 A CB 0.044 19.036 19.000 -0.013 0.000 1.033 50 A HN 0.566 nan 8.150 nan 0.000 0.488 51 A N 1.884 124.710 122.820 0.010 0.000 1.845 51 A HA -0.088 4.232 4.320 0.000 0.000 0.215 51 A C 1.283 178.878 177.584 0.019 0.000 1.195 51 A CA 1.769 53.814 52.037 0.013 0.000 0.616 51 A CB -0.662 18.345 19.000 0.011 0.000 0.832 51 A HN 0.869 nan 8.150 nan 0.000 0.443 52 N N 0.487 119.199 118.700 0.019 0.000 2.401 52 N HA 0.155 4.895 4.740 0.000 0.000 0.255 52 N C 0.187 175.722 175.510 0.042 0.000 1.110 52 N CA -0.017 53.049 53.050 0.026 0.000 0.949 52 N CB 0.714 39.214 38.487 0.022 0.000 1.110 52 N HN 0.219 nan 8.380 nan 0.000 0.490 53 Q N 2.336 122.172 119.800 0.060 0.000 2.280 53 Q HA 0.258 4.598 4.340 0.000 0.000 0.201 53 Q C 0.463 176.553 176.000 0.150 0.000 0.890 53 Q CA 0.135 56.003 55.803 0.107 0.000 0.947 53 Q CB 0.040 28.843 28.738 0.108 0.000 1.081 53 Q HN 0.877 nan 8.270 nan 0.000 0.502 54 G N 2.288 111.150 108.800 0.103 0.000 2.746 54 G HA2 -0.174 3.786 3.960 0.000 0.000 0.685 54 G HA3 -0.174 3.786 3.960 0.000 0.000 0.685 54 G C -2.027 172.889 174.900 0.028 0.000 1.350 54 G CA -0.312 44.850 45.100 0.104 0.000 0.837 54 G HN 0.101 nan 8.290 nan 0.000 0.564 55 P HA 0.238 nan 4.420 nan 0.000 0.249 55 P C -0.053 177.022 177.300 -0.375 0.000 1.229 55 P CA 0.527 63.467 63.100 -0.266 0.000 0.788 55 P CB 0.076 31.530 31.700 -0.410 0.000 1.072 56 F N 3.260 123.218 119.950 0.013 0.000 2.411 56 F HA 0.422 4.950 4.527 0.000 0.000 0.352 56 F C -1.695 174.057 175.800 -0.079 0.000 1.123 56 F CA -2.764 55.200 58.000 -0.060 0.000 1.044 56 F CB 0.968 39.851 39.000 -0.194 0.000 1.135 56 F HN -0.148 nan 8.300 nan 0.000 0.461 57 P HA 0.260 nan 4.420 nan 0.000 0.276 57 P C -0.627 176.662 177.300 -0.017 0.000 1.252 57 P CA -0.452 62.681 63.100 0.055 0.000 0.802 57 P CB 1.385 33.136 31.700 0.085 0.000 1.035 58 L N 2.432 123.642 121.223 -0.021 0.000 2.426 58 L HA 0.230 4.570 4.340 0.000 0.000 0.271 58 L C -1.343 175.497 176.870 -0.050 0.000 1.169 58 L CA -1.572 53.231 54.840 -0.061 0.000 0.836 58 L CB -0.063 41.984 42.059 -0.019 0.000 1.112 58 L HN 0.348 nan 8.230 nan 0.000 0.465 59 P HA 0.144 nan 4.420 nan 0.000 0.276 59 P C -1.366 175.916 177.300 -0.030 0.000 1.252 59 P CA -0.808 62.258 63.100 -0.058 0.000 0.802 59 P CB 0.716 32.356 31.700 -0.100 0.000 1.035 60 K N 1.478 121.871 120.400 -0.011 0.000 2.382 60 K HA 0.317 4.637 4.320 0.000 0.000 0.275 60 K C -2.291 174.295 176.600 -0.023 0.000 1.009 60 K CA -1.486 54.795 56.287 -0.009 0.000 0.970 60 K CB -0.964 31.536 32.500 0.000 0.000 0.934 60 K HN 0.232 nan 8.250 nan 0.000 0.479 61 P HA -0.116 nan 4.420 nan 0.000 0.266 61 P C -1.229 176.035 177.300 -0.059 0.000 1.186 61 P CA 0.211 63.292 63.100 -0.031 0.000 0.767 61 P CB 0.404 32.094 31.700 -0.018 0.000 0.820 62 K N -0.163 120.181 120.400 -0.094 0.000 2.385 62 K HA 0.750 5.070 4.320 0.000 0.000 0.248 62 K C -1.240 175.230 176.600 -0.217 0.000 0.955 62 K CA -0.778 55.400 56.287 -0.181 0.000 0.816 62 K CB 1.513 33.854 32.500 -0.266 0.000 1.250 62 K HN 0.143 nan 8.250 nan 0.000 0.434 63 T N 2.190 116.587 114.554 -0.263 0.000 2.840 63 T HA 0.425 4.775 4.350 0.000 0.000 0.287 63 T C -1.244 173.307 174.700 -0.248 0.000 0.991 63 T CA -0.525 61.465 62.100 -0.182 0.000 0.964 63 T CB 0.167 68.993 68.868 -0.071 0.000 0.954 63 T HN 0.352 nan 8.240 nan 0.000 0.438 64 F N 2.702 122.654 119.950 0.004 0.000 2.411 64 F HA 0.500 5.027 4.527 0.000 0.000 0.350 64 F C 0.612 176.414 175.800 0.004 0.000 1.114 64 F CA -1.122 56.881 58.000 0.004 0.000 1.135 64 F CB 0.657 39.660 39.000 0.005 0.000 1.120 64 F HN 0.376 nan 8.300 nan 0.000 0.495 65 I N 5.386 126.062 120.570 0.176 0.000 2.301 65 I HA 0.191 4.361 4.170 0.000 0.000 0.292 65 I C -0.516 175.659 176.117 0.097 0.000 1.046 65 I CA -0.278 61.081 61.300 0.099 0.000 1.282 65 I CB 0.477 38.508 38.000 0.051 0.000 1.409 65 I HN 0.333 nan 8.210 nan 0.000 0.484 66 L N 8.853 130.123 121.223 0.078 0.000 2.305 66 L HA 0.431 4.771 4.340 0.000 0.000 0.281 66 L C -1.862 175.029 176.870 0.035 0.000 1.085 66 L CA -1.829 53.046 54.840 0.058 0.000 0.813 66 L CB 0.498 42.589 42.059 0.054 0.000 1.157 66 L HN 0.359 nan 8.230 nan 0.000 0.436 67 P HA 0.036 nan 4.420 nan 0.000 0.272 67 P C -0.667 176.658 177.300 0.041 0.000 1.240 67 P CA -0.188 62.897 63.100 -0.025 0.000 0.791 67 P CB 0.268 31.980 31.700 0.020 0.000 0.978 68 H N -0.125 118.948 119.070 0.005 0.000 2.677 68 H HA -0.087 4.469 4.556 0.000 0.000 0.321 68 H C 1.224 176.558 175.328 0.010 0.000 1.171 68 H CA 1.060 57.111 56.048 0.005 0.000 1.139 68 H CB -2.384 27.376 29.762 -0.002 0.000 1.515 68 H HN 0.926 nan 8.280 nan 0.000 0.423 69 G N 0.163 108.994 108.800 0.051 0.000 2.283 69 G HA2 -0.407 3.553 3.960 0.000 0.000 0.280 69 G HA3 -0.407 3.553 3.960 0.000 0.000 0.280 69 G C 1.188 176.119 174.900 0.052 0.000 1.029 69 G CA 0.488 45.615 45.100 0.046 0.000 0.840 69 G HN 0.506 nan 8.290 nan 0.000 0.505 70 R N -0.050 120.484 120.500 0.056 0.000 2.334 70 R HA 0.357 4.697 4.340 0.000 0.000 0.220 70 R C 1.874 178.199 176.300 0.043 0.000 0.917 70 R CA 1.058 57.189 56.100 0.051 0.000 1.073 70 R CB -0.522 29.812 30.300 0.057 0.000 1.056 70 R HN 1.517 nan 8.270 nan 0.000 0.506 71 G N 0.766 109.589 108.800 0.038 0.000 2.509 71 G HA2 -0.350 3.610 3.960 0.000 0.000 0.259 71 G HA3 -0.350 3.610 3.960 0.000 0.000 0.259 71 G C -0.107 174.821 174.900 0.046 0.000 1.169 71 G CA 0.264 45.386 45.100 0.037 0.000 0.953 71 G HN 0.455 nan 8.290 nan 0.000 0.563 72 T N -2.349 112.237 114.554 0.054 0.000 2.841 72 T HA 0.698 5.048 4.350 0.000 0.000 0.296 72 T C -0.967 173.787 174.700 0.091 0.000 1.166 72 T CA -0.106 62.040 62.100 0.075 0.000 1.007 72 T CB 2.208 71.111 68.868 0.059 0.000 1.253 72 T HN 1.901 nan 8.240 nan 0.000 0.511 73 L N 1.540 122.848 121.223 0.142 0.000 2.439 73 L HA 0.615 4.956 4.340 0.000 0.000 0.270 73 L C -1.378 175.603 176.870 0.186 0.000 0.972 73 L CA -0.242 54.695 54.840 0.162 0.000 0.836 73 L CB 1.712 43.880 42.059 0.182 0.000 1.255 73 L HN 1.030 nan 8.230 nan 0.000 0.404 74 T N 4.892 119.514 114.554 0.113 0.000 2.786 74 T HA 0.652 5.002 4.350 0.000 0.000 0.283 74 T C -0.390 174.354 174.700 0.074 0.000 0.992 74 T CA -0.397 61.745 62.100 0.070 0.000 0.954 74 T CB 1.689 70.576 68.868 0.033 0.000 0.934 74 T HN 0.514 nan 8.240 nan 0.000 0.440 75 V N 1.952 121.906 119.914 0.067 0.000 2.841 75 V HA 0.748 4.868 4.120 0.000 0.000 0.310 75 V C -3.138 172.969 176.094 0.021 0.000 1.090 75 V CA -3.240 59.098 62.300 0.062 0.000 0.930 75 V CB 1.798 33.687 31.823 0.109 0.000 1.014 75 V HN 0.472 nan 8.190 nan 0.000 0.425 76 P HA 0.578 nan 4.420 nan 0.000 0.270 76 P C 0.152 177.471 177.300 0.032 0.000 1.223 76 P CA 0.533 63.649 63.100 0.027 0.000 0.785 76 P CB 0.933 32.644 31.700 0.017 0.000 0.923 77 G N 0.747 109.571 108.800 0.039 0.000 2.645 77 G HA2 0.565 4.525 3.960 0.000 0.000 0.292 77 G HA3 0.565 4.525 3.960 0.000 0.000 0.292 77 G C -3.070 171.850 174.900 0.034 0.000 1.415 77 G CA -1.032 44.089 45.100 0.035 0.000 0.785 77 G HN 0.242 nan 8.290 nan 0.000 0.483 78 P HA 0.321 nan 4.420 nan 0.000 0.268 78 P C -0.236 177.077 177.300 0.021 0.000 1.204 78 P CA -0.183 62.931 63.100 0.023 0.000 0.768 78 P CB 0.940 32.652 31.700 0.019 0.000 0.842 79 E N 1.940 122.149 120.200 0.015 0.000 2.608 79 E HA -0.069 4.281 4.350 0.000 0.000 0.259 79 E C 0.820 177.425 176.600 0.007 0.000 0.951 79 E CA 0.690 57.094 56.400 0.008 0.000 0.945 79 E CB 0.322 30.019 29.700 -0.006 0.000 0.916 79 E HN 0.425 nan 8.360 nan 0.000 0.477 80 S N 3.066 118.771 115.700 0.009 0.000 2.395 80 S HA -0.103 4.367 4.470 0.000 0.000 0.225 80 S C 0.802 175.404 174.600 0.005 0.000 1.027 80 S CA 0.470 58.678 58.200 0.013 0.000 0.965 80 S CB -0.231 62.982 63.200 0.021 0.000 0.812 80 S HN 0.648 nan 8.310 nan 0.000 0.482 81 E N 2.074 122.267 120.200 -0.012 0.000 2.415 81 E HA 0.075 4.425 4.350 0.000 0.000 0.263 81 E C -0.486 176.094 176.600 -0.032 0.000 0.995 81 E CA 0.656 57.035 56.400 -0.034 0.000 0.915 81 E CB 0.390 30.052 29.700 -0.064 0.000 0.951 81 E HN 0.635 nan 8.360 nan 0.000 0.449 82 D N 2.350 122.730 120.400 -0.032 0.000 2.412 82 D HA 0.006 4.646 4.640 0.000 0.000 0.326 82 D C -0.095 176.189 176.300 -0.027 0.000 1.209 82 D CA -0.401 53.585 54.000 -0.023 0.000 0.876 82 D CB -0.171 40.627 40.800 -0.004 0.000 1.344 82 D HN 0.409 nan 8.370 nan 0.000 0.503 83 R N 0.835 121.310 120.500 -0.042 0.000 2.801 83 R HA 0.517 4.857 4.340 0.000 0.000 0.273 83 R C -2.210 174.053 176.300 -0.062 0.000 1.080 83 R CA -1.130 54.946 56.100 -0.039 0.000 1.197 83 R CB -1.095 29.170 30.300 -0.057 0.000 1.109 83 R HN -0.149 nan 8.270 nan 0.000 0.535 84 P HA 0.146 nan 4.420 nan 0.000 0.276 84 P C -0.824 176.433 177.300 -0.071 0.000 1.230 84 P CA -0.090 62.987 63.100 -0.038 0.000 0.776 84 P CB 0.531 32.226 31.700 -0.009 0.000 0.888 85 I N 2.517 123.048 120.570 -0.065 0.000 2.359 85 I HA 0.238 4.408 4.170 0.000 0.000 0.284 85 I C 0.625 176.719 176.117 -0.038 0.000 1.018 85 I CA -1.123 60.131 61.300 -0.077 0.000 1.173 85 I CB 0.774 38.724 38.000 -0.083 0.000 1.326 85 I HN 0.355 nan 8.210 nan 0.000 0.462 86 A N 8.509 131.308 122.820 -0.036 0.000 3.046 86 A HA 0.462 4.782 4.320 0.000 0.000 0.259 86 A C 0.083 177.664 177.584 -0.006 0.000 1.843 86 A CA 0.182 52.208 52.037 -0.018 0.000 1.451 86 A CB -0.638 18.351 19.000 -0.019 0.000 1.025 86 A HN 0.661 nan 8.150 nan 0.000 0.625 87 L N 0.268 121.500 121.223 0.015 0.000 2.422 87 L HA 0.748 5.088 4.340 0.000 0.000 0.264 87 L C 0.054 176.965 176.870 0.069 0.000 0.984 87 L CA -0.618 54.253 54.840 0.052 0.000 0.819 87 L CB 2.279 44.388 42.059 0.085 0.000 1.330 87 L HN 0.364 nan 8.230 nan 0.000 0.410 88 A N 2.413 125.261 122.820 0.046 0.000 2.355 88 A HA 0.667 4.987 4.320 0.000 0.000 0.324 88 A C -0.500 177.024 177.584 -0.100 0.000 1.117 88 A CA -0.642 51.392 52.037 -0.005 0.000 0.785 88 A CB 1.533 20.521 19.000 -0.020 0.000 1.254 88 A HN 0.798 nan 8.150 nan 0.000 0.453 89 R N 0.340 120.713 120.500 -0.211 0.000 2.756 89 R HA 0.201 4.541 4.340 0.000 0.000 0.264 89 R C 0.081 176.232 176.300 -0.249 0.000 1.026 89 R CA 0.894 56.732 56.100 -0.437 0.000 1.121 89 R CB 0.351 30.475 30.300 -0.293 0.000 0.999 89 R HN 0.742 nan 8.270 nan 0.000 0.449 90 T N 0.808 115.220 114.554 -0.236 0.000 2.975 90 T HA 0.306 4.656 4.350 0.000 0.000 0.257 90 T C -0.711 173.897 174.700 -0.154 0.000 1.003 90 T CA 0.358 62.385 62.100 -0.122 0.000 0.932 90 T CB 0.857 69.707 68.868 -0.030 0.000 1.087 90 T HN 0.685 nan 8.240 nan 0.000 0.512 91 A N 0.012 122.722 122.820 -0.183 0.000 2.606 91 A HA 0.666 4.986 4.320 0.000 0.000 0.293 91 A C 0.723 178.208 177.584 -0.165 0.000 1.082 91 A CA -0.491 51.392 52.037 -0.256 0.000 0.685 91 A CB 0.721 19.384 19.000 -0.561 0.000 1.284 91 A HN -0.064 nan 8.150 nan 0.000 0.408 92 V N 0.938 120.762 119.914 -0.150 0.000 2.548 92 V HA -0.050 4.070 4.120 0.000 0.000 0.249 92 V C 1.446 177.511 176.094 -0.048 0.000 1.055 92 V CA 1.992 64.241 62.300 -0.086 0.000 1.065 92 V CB -0.745 31.033 31.823 -0.075 0.000 0.681 92 V HN 0.934 nan 8.190 nan 0.000 0.462 93 S N 0.206 115.871 115.700 -0.059 0.000 2.565 93 S HA 0.294 4.764 4.470 0.000 0.000 0.274 93 S C -0.089 174.597 174.600 0.144 0.000 1.309 93 S CA -0.723 57.497 58.200 0.034 0.000 1.043 93 S CB 1.043 64.271 63.200 0.047 0.000 0.939 93 S HN 0.395 nan 8.310 nan 0.000 0.504 94 E N 0.603 120.891 120.200 0.147 0.000 2.408 94 E HA 0.350 4.700 4.350 0.000 0.000 0.259 94 E C 1.195 177.933 176.600 0.230 0.000 1.110 94 E CA 0.843 57.343 56.400 0.167 0.000 0.929 94 E CB 0.447 30.206 29.700 0.098 0.000 0.971 94 E HN 1.194 nan 8.360 nan 0.000 0.438 95 G N 0.885 109.782 108.800 0.162 0.000 2.159 95 G HA2 -0.240 3.720 3.960 0.000 0.000 0.227 95 G HA3 -0.240 3.720 3.960 0.000 0.000 0.227 95 G C -0.226 174.575 174.900 -0.166 0.000 0.986 95 G CA -0.211 44.891 45.100 0.004 0.000 0.651 95 G HN 0.296 nan 8.290 nan 0.000 0.523 96 F N 0.615 120.603 119.950 0.063 0.000 2.541 96 F HA 0.678 5.205 4.527 0.000 0.000 0.331 96 F C -1.666 174.212 175.800 0.130 0.000 1.057 96 F CA -2.432 55.602 58.000 0.057 0.000 0.975 96 F CB 1.092 40.100 39.000 0.013 0.000 1.246 96 F HN -0.175 nan 8.300 nan 0.000 0.484 97 P HA 0.080 nan 4.420 nan 0.000 0.269 97 P C -1.239 176.238 177.300 0.295 0.000 1.217 97 P CA 0.097 63.339 63.100 0.237 0.000 0.783 97 P CB 0.310 32.099 31.700 0.150 0.000 0.898 98 H N 0.077 119.176 119.070 0.049 0.000 2.708 98 H HA 0.488 5.045 4.556 0.000 0.000 0.320 98 H C -0.309 175.036 175.328 0.028 0.000 0.991 98 H CA -0.955 55.114 56.048 0.034 0.000 1.243 98 H CB 1.440 31.212 29.762 0.016 0.000 1.446 98 H HN 0.455 nan 8.280 nan 0.000 0.502 99 A N 5.188 128.068 122.820 0.101 0.000 2.371 99 A HA 0.319 4.639 4.320 0.000 0.000 0.257 99 A C -2.352 175.260 177.584 0.046 0.000 1.089 99 A CA -1.458 50.620 52.037 0.068 0.000 0.794 99 A CB 0.074 19.098 19.000 0.040 0.000 1.029 99 A HN 0.408 nan 8.150 nan 0.000 0.488 100 P HA 0.104 nan 4.420 nan 0.000 0.271 100 P C 0.953 178.243 177.300 -0.018 0.000 1.226 100 P CA 0.353 63.445 63.100 -0.013 0.000 0.765 100 P CB 0.785 32.446 31.700 -0.066 0.000 0.835 101 T N -0.004 114.541 114.554 -0.016 0.000 3.023 101 T HA 0.155 4.505 4.350 0.000 0.000 0.266 101 T C 1.059 175.746 174.700 -0.022 0.000 1.093 101 T CA 0.970 63.061 62.100 -0.015 0.000 1.129 101 T CB -0.255 68.607 68.868 -0.009 0.000 0.899 101 T HN 0.422 nan 8.240 nan 0.000 0.491 102 G N 0.314 109.093 108.800 -0.035 0.000 3.366 102 G HA2 0.411 4.371 3.960 0.000 0.000 0.179 102 G HA3 0.411 4.371 3.960 0.000 0.000 0.179 102 G C -1.552 173.306 174.900 -0.069 0.000 1.143 102 G CA -0.293 44.784 45.100 -0.038 0.000 0.810 102 G HN 0.242 nan 8.290 nan 0.000 0.697 103 D N 1.364 121.722 120.400 -0.070 0.000 2.359 103 D HA 0.325 4.965 4.640 0.000 0.000 0.230 103 D C -1.160 175.044 176.300 -0.159 0.000 1.118 103 D CA -1.975 51.956 54.000 -0.115 0.000 0.844 103 D CB 2.177 42.939 40.800 -0.062 0.000 1.059 103 D HN -0.039 nan 8.370 nan 0.000 0.493 104 P HA -0.162 nan 4.420 nan 0.000 0.217 104 P C 1.685 178.839 177.300 -0.244 0.000 1.150 104 P CA 0.792 63.669 63.100 -0.371 0.000 0.832 104 P CB 0.344 31.540 31.700 -0.839 0.000 0.787 105 M N 0.080 119.516 119.600 -0.275 0.000 2.117 105 M HA -0.103 4.377 4.480 0.000 0.000 0.262 105 M C 2.040 178.397 176.300 0.095 0.000 1.065 105 M CA 1.809 57.037 55.300 -0.121 0.000 1.114 105 M CB -1.138 31.340 32.600 -0.202 0.000 1.361 105 M HN 0.033 nan 8.290 nan 0.000 0.408 106 K N -0.291 120.159 120.400 0.084 0.000 2.167 106 K HA -0.082 4.238 4.320 0.000 0.000 0.203 106 K C 1.290 177.979 176.600 0.149 0.000 1.052 106 K CA 0.800 57.174 56.287 0.145 0.000 0.956 106 K CB 0.028 32.580 32.500 0.087 0.000 0.735 106 K HN 0.278 nan 8.250 nan 0.000 0.451 107 D N 0.038 120.491 120.400 0.088 0.000 2.323 107 D HA 0.005 4.645 4.640 0.000 0.000 0.209 107 D C 0.677 177.049 176.300 0.120 0.000 0.973 107 D CA 0.696 54.750 54.000 0.089 0.000 0.874 107 D CB 0.362 41.168 40.800 0.011 0.000 0.930 107 D HN 0.325 nan 8.370 nan 0.000 0.521 108 G N 1.151 110.045 108.800 0.158 0.000 2.368 108 G HA2 -0.125 3.835 3.960 0.000 0.000 0.290 108 G HA3 -0.125 3.835 3.960 0.000 0.000 0.290 108 G C 0.199 175.047 174.900 -0.085 0.000 1.098 108 G CA 0.422 45.603 45.100 0.136 0.000 1.073 108 G HN 0.418 nan 8.290 nan 0.000 0.511 109 V N -2.325 117.578 119.914 -0.019 0.000 3.167 109 V HA 1.023 5.143 4.120 0.000 0.000 0.310 109 V C 1.469 177.599 176.094 0.061 0.000 1.207 109 V CA 0.177 62.457 62.300 -0.034 0.000 1.059 109 V CB 1.306 33.104 31.823 -0.042 0.000 1.079 109 V HN 2.398 nan 8.190 nan 0.000 0.446 110 G N 1.277 110.108 108.800 0.052 0.000 2.564 110 G HA2 -0.188 3.772 3.960 0.000 0.000 0.273 110 G HA3 -0.188 3.772 3.960 0.000 0.000 0.273 110 G C -1.104 173.842 174.900 0.075 0.000 1.242 110 G CA 0.358 45.518 45.100 0.100 0.000 0.951 110 G HN 1.035 nan 8.290 nan 0.000 0.564 111 P HA 0.175 nan 4.420 nan 0.000 0.239 111 P C 0.872 178.206 177.300 0.057 0.000 1.184 111 P CA 1.861 64.963 63.100 0.002 0.000 0.760 111 P CB -0.103 31.532 31.700 -0.107 0.000 0.884 112 A N -0.819 122.086 122.820 0.142 0.000 2.500 112 A HA 0.299 4.619 4.320 0.000 0.000 0.267 112 A C 0.889 178.568 177.584 0.159 0.000 1.290 112 A CA -0.124 52.002 52.037 0.150 0.000 0.928 112 A CB -0.322 18.780 19.000 0.171 0.000 1.066 112 A HN 0.064 nan 8.150 nan 0.000 0.516 113 S N 1.432 117.182 115.700 0.084 0.000 2.579 113 S HA 0.405 4.875 4.470 0.000 0.000 0.275 113 S C -0.222 174.446 174.600 0.113 0.000 1.345 113 S CA -0.043 58.156 58.200 -0.001 0.000 1.031 113 S CB 0.222 63.384 63.200 -0.063 0.000 0.892 113 S HN 0.675 nan 8.310 nan 0.000 0.529 114 W N -0.326 120.988 121.300 0.022 0.000 3.083 114 W HA 0.718 5.378 4.660 0.000 0.000 0.333 114 W C -1.986 174.538 176.519 0.008 0.000 1.217 114 W CA -1.061 56.295 57.345 0.018 0.000 1.170 114 W CB 0.342 29.816 29.460 0.023 0.000 1.437 114 W HN 0.278 nan 8.180 nan 0.000 0.557 115 V N 2.071 122.186 119.914 0.335 0.000 2.667 115 V HA 0.511 4.632 4.120 0.000 0.000 0.308 115 V C 0.627 176.955 176.094 0.390 0.000 1.048 115 V CA -0.780 61.633 62.300 0.188 0.000 0.928 115 V CB 1.431 33.312 31.823 0.096 0.000 1.004 115 V HN 0.723 nan 8.190 nan 0.000 0.444 116 A N 4.708 127.696 122.820 0.280 0.000 3.052 116 A HA 0.243 4.563 4.320 0.000 0.000 0.266 116 A C 0.757 178.441 177.584 0.165 0.000 1.855 116 A CA -0.087 52.136 52.037 0.311 0.000 1.473 116 A CB -0.819 18.316 19.000 0.225 0.000 1.038 116 A HN 0.787 nan 8.150 nan 0.000 0.619 117 R N 0.425 121.013 120.500 0.146 0.000 2.679 117 R HA 0.190 4.530 4.340 0.000 0.000 0.269 117 R C 0.698 177.033 176.300 0.058 0.000 1.076 117 R CA -0.674 55.475 56.100 0.082 0.000 1.160 117 R CB 0.627 30.968 30.300 0.068 0.000 1.054 117 R HN 0.689 nan 8.270 nan 0.000 0.507 118 R N 1.522 122.046 120.500 0.040 0.000 2.494 118 R HA -0.168 4.172 4.340 0.000 0.000 0.291 118 R C -0.330 175.980 176.300 0.017 0.000 0.953 118 R CA 0.419 56.537 56.100 0.029 0.000 1.098 118 R CB 0.194 30.509 30.300 0.025 0.000 0.911 118 R HN 0.503 nan 8.270 nan 0.000 0.407 119 D N 5.431 125.837 120.400 0.010 0.000 2.934 119 D HA 0.180 4.820 4.640 0.000 0.000 0.237 119 D C -0.704 175.593 176.300 -0.006 0.000 1.158 119 D CA 0.137 54.132 54.000 -0.009 0.000 0.971 119 D CB -0.221 40.569 40.800 -0.017 0.000 1.123 119 D HN 0.357 nan 8.370 nan 0.000 0.467 120 L N 0.446 121.671 121.223 0.002 0.000 2.409 120 L HA 0.545 4.885 4.340 0.000 0.000 0.255 120 L C -2.409 174.468 176.870 0.012 0.000 1.027 120 L CA -2.377 52.468 54.840 0.008 0.000 0.834 120 L CB 2.600 44.668 42.059 0.015 0.000 1.426 120 L HN -0.111 nan 8.230 nan 0.000 0.411 121 P HA 0.142 nan 4.420 nan 0.000 0.276 121 P C -1.236 176.080 177.300 0.026 0.000 1.244 121 P CA -0.451 62.667 63.100 0.029 0.000 0.801 121 P CB 0.663 32.386 31.700 0.037 0.000 1.006 122 E N 1.412 121.632 120.200 0.034 0.000 2.316 122 E HA 0.204 4.554 4.350 0.000 0.000 0.275 122 E C -0.875 175.734 176.600 0.014 0.000 1.029 122 E CA -0.437 55.977 56.400 0.024 0.000 0.871 122 E CB 0.251 29.969 29.700 0.030 0.000 1.022 122 E HN 0.173 nan 8.360 nan 0.000 0.418 123 L N 4.126 125.345 121.223 -0.007 0.000 2.360 123 L HA 0.236 4.576 4.340 0.000 0.000 0.271 123 L C 0.246 177.086 176.870 -0.051 0.000 1.057 123 L CA -0.304 54.511 54.840 -0.042 0.000 0.803 123 L CB 1.146 43.144 42.059 -0.102 0.000 1.207 123 L HN 0.663 nan 8.230 nan 0.000 0.445 124 D N 0.155 120.513 120.400 -0.069 0.000 2.478 124 D HA 0.226 4.867 4.640 0.000 0.000 0.274 124 D C 1.215 177.418 176.300 -0.161 0.000 1.234 124 D CA -0.068 53.879 54.000 -0.088 0.000 1.069 124 D CB -0.027 40.740 40.800 -0.055 0.000 1.113 124 D HN 0.524 nan 8.370 nan 0.000 0.571 125 G N -1.889 106.771 108.800 -0.233 0.000 2.470 125 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 125 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 125 G C 1.039 175.813 174.900 -0.211 0.000 1.121 125 G CA 0.850 45.817 45.100 -0.221 0.000 0.766 125 G HN 0.651 nan 8.290 nan 0.000 0.553 126 H N -1.125 117.844 119.070 -0.169 0.000 2.547 126 H HA 0.337 4.893 4.556 0.000 0.000 0.272 126 H C 2.084 177.036 175.328 -0.628 0.000 0.971 126 H CA 0.281 56.120 56.048 -0.347 0.000 1.245 126 H CB 0.614 30.034 29.762 -0.570 0.000 1.440 126 H HN 0.407 nan 8.280 nan 0.000 0.540 127 G N 0.126 108.549 108.800 -0.628 0.000 2.168 127 G HA2 -0.222 3.738 3.960 0.000 0.000 0.197 127 G HA3 -0.222 3.738 3.960 0.000 0.000 0.197 127 G C -0.350 174.335 174.900 -0.358 0.000 0.997 127 G CA -0.381 44.204 45.100 -0.857 0.000 0.658 127 G HN 0.516 nan 8.290 nan 0.000 0.513 128 H N 0.411 119.427 119.070 -0.090 0.000 2.505 128 H HA 0.489 5.045 4.556 0.000 0.000 0.355 128 H C 0.347 175.651 175.328 -0.039 0.000 1.179 128 H CA -0.814 55.214 56.048 -0.033 0.000 1.343 128 H CB 0.529 30.310 29.762 0.033 0.000 1.501 128 H HN 0.082 nan 8.280 nan 0.000 0.569 129 N N 1.640 120.405 118.700 0.108 0.000 2.454 129 N HA -0.068 4.672 4.740 0.000 0.000 0.260 129 N C 1.094 176.632 175.510 0.046 0.000 1.218 129 N CA 0.174 53.254 53.050 0.050 0.000 0.904 129 N CB 0.875 39.379 38.487 0.029 0.000 1.065 129 N HN 0.604 nan 8.380 nan 0.000 0.462 130 K N 2.270 122.692 120.400 0.038 0.000 2.062 130 K HA 0.072 4.392 4.320 0.000 0.000 0.205 130 K C 0.153 176.765 176.600 0.021 0.000 1.051 130 K CA 0.857 57.161 56.287 0.030 0.000 0.941 130 K CB 0.208 32.726 32.500 0.030 0.000 0.719 130 K HN 0.515 nan 8.250 nan 0.000 0.440 131 I N 1.272 121.878 120.570 0.061 0.000 2.460 131 I HA 0.258 4.429 4.170 0.000 0.000 0.298 131 I C -0.444 175.696 176.117 0.040 0.000 0.989 131 I CA -0.685 60.676 61.300 0.102 0.000 1.173 131 I CB 1.801 39.960 38.000 0.265 0.000 1.338 131 I HN -0.026 nan 8.210 nan 0.000 0.456 132 K N 7.011 127.350 120.400 -0.100 0.000 2.562 132 K HA 0.430 4.750 4.320 0.000 0.000 0.267 132 K C -2.857 173.331 176.600 -0.687 0.000 0.938 132 K CA -1.585 54.473 56.287 -0.383 0.000 0.840 132 K CB 2.731 35.052 32.500 -0.299 0.000 1.390 132 K HN 0.167 nan 8.250 nan 0.000 0.428 133 P HA -0.030 nan 4.420 nan 0.000 0.268 133 P C 0.551 177.523 177.300 -0.547 0.000 1.204 133 P CA 0.092 62.430 63.100 -1.270 0.000 0.768 133 P CB 0.698 31.623 31.700 -1.292 0.000 0.842 134 M N 3.871 123.272 119.600 -0.331 0.000 2.144 134 M HA -0.226 4.254 4.480 0.000 0.000 0.260 134 M C 2.057 178.296 176.300 -0.102 0.000 1.067 134 M CA 2.035 57.238 55.300 -0.161 0.000 1.095 134 M CB -0.353 32.225 32.600 -0.036 0.000 1.365 134 M HN 0.317 nan 8.290 nan 0.000 0.406 135 K N -0.193 120.138 120.400 -0.116 0.000 2.281 135 K HA -0.142 4.178 4.320 0.000 0.000 0.203 135 K C 1.157 177.708 176.600 -0.083 0.000 1.046 135 K CA 1.648 57.893 56.287 -0.071 0.000 0.938 135 K CB -0.263 32.197 32.500 -0.067 0.000 0.737 135 K HN 0.412 nan 8.250 nan 0.000 0.458 136 A N 0.442 123.176 122.820 -0.145 0.000 2.390 136 A HA 0.440 4.760 4.320 0.000 0.000 0.232 136 A C 0.673 178.190 177.584 -0.111 0.000 1.233 136 A CA 0.069 52.028 52.037 -0.130 0.000 0.907 136 A CB 0.336 19.229 19.000 -0.179 0.000 0.967 136 A HN 0.346 nan 8.150 nan 0.000 0.512 137 A N 1.032 123.795 122.820 -0.096 0.000 2.478 137 A HA 0.636 4.956 4.320 0.000 0.000 0.327 137 A C 0.715 178.401 177.584 0.171 0.000 1.431 137 A CA 0.137 52.152 52.037 -0.038 0.000 1.014 137 A CB -0.744 18.103 19.000 -0.255 0.000 1.143 137 A HN 1.203 nan 8.150 nan 0.000 0.532 138 A N 1.943 124.839 122.820 0.126 0.000 2.573 138 A HA 0.419 4.739 4.320 0.000 0.000 0.250 138 A C 1.702 179.390 177.584 0.174 0.000 1.049 138 A CA 1.007 53.113 52.037 0.116 0.000 0.767 138 A CB -0.684 18.349 19.000 0.055 0.000 0.965 138 A HN 2.598 nan 8.150 nan 0.000 0.514 139 G N 1.612 110.478 108.800 0.109 0.000 2.234 139 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 139 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 139 G C 0.073 175.018 174.900 0.075 0.000 0.987 139 G CA 0.392 45.518 45.100 0.043 0.000 0.625 139 G HN 0.711 nan 8.290 nan 0.000 0.532 140 F N 3.092 123.105 119.950 0.105 0.000 2.399 140 F HA 0.657 5.184 4.527 0.000 0.000 0.342 140 F C 1.167 177.080 175.800 0.188 0.000 1.106 140 F CA 0.509 58.580 58.000 0.119 0.000 1.196 140 F CB 0.841 39.854 39.000 0.022 0.000 1.163 140 F HN 0.451 nan 8.300 nan 0.000 0.547 141 H N -0.440 118.715 119.070 0.142 0.000 3.014 141 H HA 0.386 4.942 4.556 0.000 0.000 0.337 141 H C -1.622 173.756 175.328 0.084 0.000 1.320 141 H CA -1.201 54.900 56.048 0.088 0.000 1.128 141 H CB 0.354 30.136 29.762 0.033 0.000 1.862 141 H HN 0.273 nan 8.280 nan 0.000 0.536 142 V N 2.650 122.600 119.914 0.060 0.000 2.446 142 V HA 0.018 4.138 4.120 0.000 0.000 0.276 142 V C 1.399 177.475 176.094 -0.030 0.000 1.030 142 V CA 0.943 63.243 62.300 -0.000 0.000 1.033 142 V CB 0.766 32.621 31.823 0.054 0.000 0.993 142 V HN 0.900 nan 8.190 nan 0.000 0.477 143 S N 3.395 119.019 115.700 -0.125 0.000 2.492 143 S HA 0.558 5.028 4.470 0.000 0.000 0.218 143 S C 0.538 175.137 174.600 -0.002 0.000 1.016 143 S CA 0.315 58.469 58.200 -0.076 0.000 0.916 143 S CB 0.484 63.586 63.200 -0.165 0.000 0.791 143 S HN 1.166 nan 8.310 nan 0.000 0.513 144 A N -0.240 122.578 122.820 -0.003 0.000 2.605 144 A HA 0.736 5.056 4.320 0.000 0.000 0.294 144 A C 0.197 177.789 177.584 0.014 0.000 1.062 144 A CA -0.227 51.816 52.037 0.010 0.000 0.682 144 A CB 0.538 19.541 19.000 0.004 0.000 1.278 144 A HN 1.715 nan 8.150 nan 0.000 0.410 145 G N 0.230 109.041 108.800 0.017 0.000 2.746 145 G HA2 0.312 4.273 3.960 0.000 0.000 0.685 145 G HA3 0.312 4.273 3.960 0.000 0.000 0.685 145 G C -0.340 174.575 174.900 0.025 0.000 1.350 145 G CA -0.004 45.107 45.100 0.019 0.000 0.837 145 G HN 1.859 nan 8.290 nan 0.000 0.564 146 K N 0.517 120.932 120.400 0.026 0.000 2.416 146 K HA 0.256 4.576 4.320 0.000 0.000 0.283 146 K C 0.643 177.264 176.600 0.036 0.000 1.037 146 K CA -0.142 56.163 56.287 0.030 0.000 0.995 146 K CB 0.401 32.918 32.500 0.029 0.000 0.938 146 K HN 0.641 nan 8.250 nan 0.000 0.475 147 N N 6.454 125.178 118.700 0.039 0.000 2.431 147 N HA 0.056 4.796 4.740 0.000 0.000 0.265 147 N C -1.783 173.756 175.510 0.048 0.000 1.184 147 N CA -1.803 51.275 53.050 0.046 0.000 0.943 147 N CB 0.952 39.469 38.487 0.049 0.000 1.080 147 N HN 0.497 nan 8.380 nan 0.000 0.477 148 P HA -0.044 nan 4.420 nan 0.000 0.221 148 P C 0.555 177.890 177.300 0.060 0.000 1.150 148 P CA 0.530 63.665 63.100 0.058 0.000 0.800 148 P CB 0.376 32.115 31.700 0.066 0.000 0.787 149 I N 0.455 121.062 120.570 0.063 0.000 2.821 149 I HA 0.006 4.176 4.170 0.000 0.000 0.294 149 I C 1.721 177.867 176.117 0.049 0.000 1.210 149 I CA 1.557 62.894 61.300 0.062 0.000 1.430 149 I CB -0.488 37.549 38.000 0.063 0.000 1.356 149 I HN 0.217 nan 8.210 nan 0.000 0.563 150 G N 5.131 113.957 108.800 0.045 0.000 2.213 150 G HA2 -0.228 3.732 3.960 0.000 0.000 0.236 150 G HA3 -0.228 3.732 3.960 0.000 0.000 0.236 150 G C 0.136 175.053 174.900 0.029 0.000 0.991 150 G CA -0.516 44.604 45.100 0.034 0.000 0.629 150 G HN 0.456 nan 8.290 nan 0.000 0.517 151 L N 2.772 124.016 121.223 0.034 0.000 2.375 151 L HA 0.449 4.790 4.340 0.000 0.000 0.271 151 L C -1.503 175.381 176.870 0.023 0.000 1.107 151 L CA -2.067 52.791 54.840 0.030 0.000 0.806 151 L CB 1.050 43.132 42.059 0.038 0.000 1.146 151 L HN -0.003 nan 8.230 nan 0.000 0.447 152 P HA 0.126 nan 4.420 nan 0.000 0.278 152 P C -0.967 176.329 177.300 -0.006 0.000 1.238 152 P CA -0.271 62.825 63.100 -0.005 0.000 0.794 152 P CB 1.483 33.178 31.700 -0.008 0.000 0.955 153 V N 4.237 124.125 119.914 -0.043 0.000 2.398 153 V HA 0.394 4.514 4.120 0.000 0.000 0.286 153 V C 0.782 176.797 176.094 -0.131 0.000 1.026 153 V CA -0.538 61.730 62.300 -0.053 0.000 0.868 153 V CB 1.086 32.883 31.823 -0.043 0.000 0.982 153 V HN 0.536 nan 8.190 nan 0.000 0.443 154 R N 2.579 123.036 120.500 -0.072 0.000 2.460 154 R HA 0.688 5.028 4.340 0.000 0.000 0.303 154 R C 0.267 176.466 176.300 -0.168 0.000 0.968 154 R CA -0.267 55.779 56.100 -0.090 0.000 0.889 154 R CB 1.768 32.100 30.300 0.054 0.000 1.123 154 R HN 0.888 nan 8.270 nan 0.000 0.455 155 G N 0.525 109.250 108.800 -0.124 0.000 2.531 155 G HA2 0.175 4.135 3.960 0.000 0.000 0.313 155 G HA3 0.175 4.135 3.960 0.000 0.000 0.313 155 G C 0.955 175.818 174.900 -0.060 0.000 1.238 155 G CA -0.478 44.609 45.100 -0.022 0.000 0.994 155 G HN 0.954 nan 8.290 nan 0.000 0.493 156 C N -0.810 118.493 119.300 0.005 0.000 2.437 156 C HA 0.020 4.480 4.460 0.000 0.000 0.283 156 C C 1.774 176.827 174.990 0.104 0.000 1.424 156 C CA 0.828 59.901 59.018 0.091 0.000 1.782 156 C CB -0.870 26.923 27.740 0.089 0.000 1.833 156 C HN 0.666 nan 8.230 nan 0.000 0.532 157 D N 0.930 121.376 120.400 0.077 0.000 2.363 157 D HA -0.012 4.628 4.640 0.000 0.000 0.226 157 D C 1.147 177.483 176.300 0.061 0.000 1.020 157 D CA 0.174 54.212 54.000 0.063 0.000 0.892 157 D CB -0.700 40.131 40.800 0.052 0.000 0.900 157 D HN 0.685 nan 8.370 nan 0.000 0.531 158 L N -1.034 120.239 121.223 0.083 0.000 4.089 158 L HA -0.178 4.162 4.340 0.000 0.000 0.408 158 L C -0.459 176.435 176.870 0.040 0.000 1.184 158 L CA 0.635 55.528 54.840 0.087 0.000 0.947 158 L CB -1.473 40.632 42.059 0.077 0.000 2.066 158 L HN 0.119 nan 8.230 nan 0.000 0.851 159 E N 0.159 120.365 120.200 0.010 0.000 2.235 159 E HA 0.568 4.918 4.350 0.000 0.000 0.265 159 E C -0.132 176.425 176.600 -0.072 0.000 0.940 159 E CA -1.057 55.330 56.400 -0.022 0.000 0.819 159 E CB 2.104 31.790 29.700 -0.024 0.000 1.206 159 E HN -0.071 nan 8.360 nan 0.000 0.409 160 I N 1.530 122.051 120.570 -0.081 0.000 2.471 160 I HA 0.056 4.226 4.170 0.000 0.000 0.286 160 I C 1.084 177.073 176.117 -0.213 0.000 1.079 160 I CA 0.407 61.630 61.300 -0.128 0.000 1.398 160 I CB 0.929 38.879 38.000 -0.084 0.000 1.403 160 I HN 0.649 nan 8.210 nan 0.000 0.530 161 A N 4.192 126.782 122.820 -0.383 0.000 2.197 161 A HA 0.717 5.037 4.320 0.000 0.000 0.210 161 A C 0.924 178.254 177.584 -0.424 0.000 1.180 161 A CA 0.792 52.474 52.037 -0.592 0.000 0.846 161 A CB -0.091 17.982 19.000 -1.546 0.000 0.884 161 A HN 0.854 nan 8.150 nan 0.000 0.487 162 G N -0.359 108.269 108.800 -0.286 0.000 2.360 162 G HA2 0.431 4.392 3.960 0.000 0.000 0.276 162 G HA3 0.431 4.392 3.960 0.000 0.000 0.276 162 G C -1.568 173.280 174.900 -0.086 0.000 1.256 162 G CA -0.171 44.841 45.100 -0.147 0.000 0.890 162 G HN 0.678 nan 8.290 nan 0.000 0.486 163 K N -0.991 119.389 120.400 -0.033 0.000 2.508 163 K HA 0.734 5.054 4.320 0.000 0.000 0.260 163 K C -1.122 175.494 176.600 0.026 0.000 0.949 163 K CA -0.923 55.361 56.287 -0.004 0.000 0.834 163 K CB 2.562 35.062 32.500 -0.001 0.000 1.365 163 K HN 0.444 nan 8.250 nan 0.000 0.437 164 V N 2.661 122.600 119.914 0.041 0.000 2.508 164 V HA 0.038 4.158 4.120 0.000 0.000 0.281 164 V C 1.017 177.150 176.094 0.066 0.000 1.041 164 V CA -0.255 62.084 62.300 0.065 0.000 1.016 164 V CB 0.938 32.805 31.823 0.073 0.000 0.984 164 V HN 0.757 nan 8.190 nan 0.000 0.478 165 V N -0.160 119.803 119.914 0.082 0.000 3.605 165 V HA 0.524 4.644 4.120 0.000 0.000 0.284 165 V C 0.176 176.328 176.094 0.097 0.000 1.386 165 V CA 0.399 62.745 62.300 0.078 0.000 1.053 165 V CB 0.477 32.342 31.823 0.070 0.000 0.857 165 V HN 0.801 nan 8.190 nan 0.000 0.436 166 D N -1.079 119.402 120.400 0.135 0.000 2.808 166 D HA 0.483 5.123 4.640 0.000 0.000 0.294 166 D C -1.693 174.738 176.300 0.218 0.000 1.278 166 D CA -0.381 53.709 54.000 0.150 0.000 0.756 166 D CB 1.858 42.745 40.800 0.145 0.000 1.271 166 D HN 0.132 nan 8.370 nan 0.000 0.425 167 I N 1.006 121.693 120.570 0.194 0.000 2.465 167 I HA 0.392 4.562 4.170 0.000 0.000 0.291 167 I C -0.794 175.482 176.117 0.264 0.000 1.014 167 I CA -0.759 60.683 61.300 0.236 0.000 1.093 167 I CB 1.673 39.755 38.000 0.136 0.000 1.267 167 I HN 0.210 nan 8.210 nan 0.000 0.431 168 W N 6.723 128.066 121.300 0.072 0.000 2.316 168 W HA 0.509 5.169 4.660 0.000 0.000 0.308 168 W C -0.091 176.446 176.519 0.030 0.000 1.106 168 W CA -0.687 56.696 57.345 0.064 0.000 1.262 168 W CB 1.274 30.825 29.460 0.151 0.000 1.233 168 W HN 0.149 nan 8.180 nan 0.000 0.447 169 V N 0.533 120.468 119.914 0.034 0.000 2.834 169 V HA 0.487 4.607 4.120 0.000 0.000 0.313 169 V C -0.260 175.776 176.094 -0.098 0.000 1.060 169 V CA -0.957 61.302 62.300 -0.068 0.000 0.989 169 V CB 2.020 33.687 31.823 -0.261 0.000 1.041 169 V HN 0.452 nan 8.190 nan 0.000 0.459 170 D N 1.860 122.219 120.400 -0.069 0.000 2.347 170 D HA 0.352 4.992 4.640 0.000 0.000 0.235 170 D C 0.985 177.225 176.300 -0.099 0.000 1.149 170 D CA -0.108 53.866 54.000 -0.043 0.000 0.850 170 D CB 1.346 42.146 40.800 -0.000 0.000 1.061 170 D HN 0.608 nan 8.370 nan 0.000 0.487 171 I N 4.879 125.359 120.570 -0.150 0.000 2.163 171 I HA -0.152 4.018 4.170 0.000 0.000 0.240 171 I C -0.687 175.505 176.117 0.124 0.000 1.081 171 I CA 0.668 61.895 61.300 -0.121 0.000 1.353 171 I CB -0.979 36.950 38.000 -0.119 0.000 1.054 171 I HN 0.374 nan 8.210 nan 0.000 0.407 172 P HA -0.156 nan 4.420 nan 0.000 0.217 172 P C 0.852 178.202 177.300 0.083 0.000 1.150 172 P CA 1.433 64.583 63.100 0.082 0.000 0.832 172 P CB -0.006 31.711 31.700 0.028 0.000 0.787 173 E N -0.804 119.435 120.200 0.066 0.000 2.476 173 E HA 0.057 4.407 4.350 0.000 0.000 0.196 173 E C -0.238 176.413 176.600 0.084 0.000 1.029 173 E CA -0.112 56.323 56.400 0.058 0.000 0.896 173 E CB -0.171 29.546 29.700 0.028 0.000 1.012 173 E HN 0.277 nan 8.360 nan 0.000 0.475 174 Q N 0.512 120.403 119.800 0.152 0.000 2.426 174 Q HA -0.220 4.120 4.340 0.000 0.000 0.359 174 Q C -0.221 175.859 176.000 0.134 0.000 1.381 174 Q CA 0.834 56.782 55.803 0.242 0.000 1.060 174 Q CB -1.778 27.095 28.738 0.224 0.000 1.253 174 Q HN 0.441 nan 8.270 nan 0.000 0.363 175 M N -2.666 116.981 119.600 0.077 0.000 2.531 175 M HA 0.789 5.269 4.480 0.000 0.000 0.286 175 M C -1.152 175.161 176.300 0.021 0.000 1.232 175 M CA -0.772 54.552 55.300 0.039 0.000 0.877 175 M CB 1.956 34.564 32.600 0.014 0.000 1.726 175 M HN 0.057 nan 8.290 nan 0.000 0.463 176 A N 2.107 124.938 122.820 0.019 0.000 2.409 176 A HA 0.528 4.848 4.320 0.000 0.000 0.267 176 A C 0.322 177.892 177.584 -0.023 0.000 1.127 176 A CA -0.531 51.520 52.037 0.025 0.000 0.795 176 A CB 0.225 19.245 19.000 0.035 0.000 1.061 176 A HN 1.025 nan 8.150 nan 0.000 0.502 177 R N 0.914 121.405 120.500 -0.016 0.000 2.257 177 R HA 0.287 4.628 4.340 0.000 0.000 0.195 177 R C -0.937 175.080 176.300 -0.473 0.000 0.921 177 R CA 0.650 56.611 56.100 -0.231 0.000 1.069 177 R CB 0.439 30.623 30.300 -0.193 0.000 1.115 177 R HN 0.680 nan 8.270 nan 0.000 0.571 178 F N -0.035 119.956 119.950 0.069 0.000 2.626 178 F HA 0.452 4.979 4.527 0.000 0.000 0.311 178 F C -0.656 175.177 175.800 0.055 0.000 1.088 178 F CA -0.860 57.140 58.000 0.000 0.000 0.949 178 F CB 1.591 40.502 39.000 -0.148 0.000 1.322 178 F HN -0.297 nan 8.300 nan 0.000 0.461 179 L N 1.509 122.871 121.223 0.231 0.000 2.322 179 L HA 0.456 4.796 4.340 0.000 0.000 0.281 179 L C -0.461 176.481 176.870 0.120 0.000 1.014 179 L CA -0.660 54.288 54.840 0.181 0.000 0.815 179 L CB 1.968 44.107 42.059 0.135 0.000 1.247 179 L HN 0.637 nan 8.230 nan 0.000 0.421 180 E N 2.852 123.148 120.200 0.160 0.000 2.130 180 E HA 0.378 4.729 4.350 0.000 0.000 0.284 180 E C -1.424 175.233 176.600 0.095 0.000 1.018 180 E CA -0.553 55.903 56.400 0.093 0.000 0.817 180 E CB 1.333 31.195 29.700 0.270 0.000 1.078 180 E HN 0.293 nan 8.360 nan 0.000 0.396 181 V N 4.899 124.852 119.914 0.065 0.000 2.398 181 V HA 0.202 4.322 4.120 0.000 0.000 0.286 181 V C -0.005 176.122 176.094 0.055 0.000 1.026 181 V CA -0.721 61.626 62.300 0.079 0.000 0.868 181 V CB 1.472 33.376 31.823 0.135 0.000 0.982 181 V HN 0.742 nan 8.190 nan 0.000 0.443 182 E N 4.567 124.791 120.200 0.039 0.000 2.229 182 E HA 0.450 4.800 4.350 0.000 0.000 0.283 182 E C -0.689 175.914 176.600 0.006 0.000 1.030 182 E CA -0.437 55.977 56.400 0.023 0.000 0.836 182 E CB 0.892 30.604 29.700 0.021 0.000 1.068 182 E HN 0.569 nan 8.360 nan 0.000 0.401 183 L N 3.696 124.923 121.223 0.006 0.000 2.567 183 L HA 0.203 4.543 4.340 0.000 0.000 0.238 183 L C 1.497 178.357 176.870 -0.017 0.000 1.168 183 L CA -0.627 54.208 54.840 -0.008 0.000 0.817 183 L CB 0.128 42.194 42.059 0.013 0.000 1.409 183 L HN 0.522 nan 8.230 nan 0.000 0.502 184 K N 0.765 121.150 120.400 -0.024 0.000 2.097 184 K HA -0.156 4.164 4.320 0.000 0.000 0.205 184 K C 1.362 177.955 176.600 -0.012 0.000 1.050 184 K CA 1.289 57.563 56.287 -0.021 0.000 0.938 184 K CB -0.230 32.256 32.500 -0.024 0.000 0.718 184 K HN 0.695 nan 8.250 nan 0.000 0.442 185 D N -1.553 118.842 120.400 -0.008 0.000 2.352 185 D HA 0.015 4.655 4.640 0.000 0.000 0.232 185 D C 1.065 177.362 176.300 -0.005 0.000 1.055 185 D CA 0.926 54.923 54.000 -0.006 0.000 0.891 185 D CB -0.087 40.710 40.800 -0.005 0.000 0.897 185 D HN 0.314 nan 8.370 nan 0.000 0.529 186 G N 0.051 108.849 108.800 -0.004 0.000 2.241 186 G HA2 -0.311 3.649 3.960 0.000 0.000 0.244 186 G HA3 -0.311 3.649 3.960 0.000 0.000 0.244 186 G C 0.518 175.419 174.900 0.001 0.000 0.998 186 G CA 0.574 45.674 45.100 -0.001 0.000 0.621 186 G HN 0.839 nan 8.290 nan 0.000 0.519 187 S N -0.127 115.571 115.700 -0.003 0.000 2.686 187 S HA 0.804 5.274 4.470 0.000 0.000 0.270 187 S C 0.240 174.840 174.600 -0.001 0.000 1.194 187 S CA 0.838 59.035 58.200 -0.006 0.000 0.990 187 S CB 1.860 65.049 63.200 -0.017 0.000 1.029 187 S HN 1.780 nan 8.310 nan 0.000 0.560 188 T N -1.743 112.805 114.554 -0.009 0.000 2.901 188 T HA 0.802 5.152 4.350 0.000 0.000 0.293 188 T C -1.000 173.668 174.700 -0.053 0.000 1.084 188 T CA -1.104 60.991 62.100 -0.009 0.000 1.008 188 T CB 1.474 70.350 68.868 0.015 0.000 1.170 188 T HN 0.657 nan 8.240 nan 0.000 0.509 189 R N 0.312 120.776 120.500 -0.059 0.000 2.836 189 R HA 0.596 4.936 4.340 0.000 0.000 0.269 189 R C -1.131 175.056 176.300 -0.187 0.000 1.010 189 R CA -0.960 55.060 56.100 -0.134 0.000 0.930 189 R CB 1.704 31.954 30.300 -0.084 0.000 1.218 189 R HN 0.704 nan 8.270 nan 0.000 0.473 190 L N 2.239 123.270 121.223 -0.319 0.000 2.307 190 L HA 0.476 4.817 4.340 0.000 0.000 0.284 190 L C -0.504 176.282 176.870 -0.141 0.000 1.023 190 L CA -0.893 53.713 54.840 -0.389 0.000 0.810 190 L CB 1.147 42.665 42.059 -0.902 0.000 1.231 190 L HN 0.118 nan 8.230 nan 0.000 0.423 191 L N 4.702 125.954 121.223 0.049 0.000 2.325 191 L HA 0.472 4.812 4.340 0.000 0.000 0.281 191 L C -2.272 174.746 176.870 0.247 0.000 1.004 191 L CA -1.784 53.127 54.840 0.118 0.000 0.823 191 L CB 1.784 43.893 42.059 0.084 0.000 1.236 191 L HN 0.226 nan 8.230 nan 0.000 0.415 192 P HA 0.085 nan 4.420 nan 0.000 0.264 192 P C 0.974 178.225 177.300 -0.082 0.000 1.193 192 P CA -0.200 62.864 63.100 -0.061 0.000 0.763 192 P CB 0.616 32.287 31.700 -0.047 0.000 0.810 193 M N 2.448 121.948 119.600 -0.166 0.000 2.149 193 M HA -0.171 4.309 4.480 0.000 0.000 0.261 193 M C 1.743 178.011 176.300 -0.054 0.000 1.064 193 M CA 1.955 57.209 55.300 -0.076 0.000 1.102 193 M CB -1.178 31.369 32.600 -0.087 0.000 1.369 193 M HN 0.448 nan 8.290 nan 0.000 0.408 194 Q N -1.280 118.471 119.800 -0.082 0.000 2.515 194 Q HA -0.057 4.283 4.340 0.000 0.000 0.212 194 Q C 0.950 176.935 176.000 -0.025 0.000 0.970 194 Q CA 0.770 56.543 55.803 -0.049 0.000 0.941 194 Q CB -0.375 28.327 28.738 -0.060 0.000 0.998 194 Q HN 0.417 nan 8.270 nan 0.000 0.518 195 M N 1.008 120.597 119.600 -0.018 0.000 2.405 195 M HA 0.233 4.713 4.480 0.000 0.000 0.292 195 M C 0.150 176.462 176.300 0.021 0.000 1.111 195 M CA -0.321 54.978 55.300 -0.001 0.000 0.979 195 M CB 0.805 33.401 32.600 -0.007 0.000 1.426 195 M HN 0.076 nan 8.290 nan 0.000 0.509 196 V N -1.095 118.837 119.914 0.031 0.000 3.001 196 V HA 0.851 4.971 4.120 0.000 0.000 0.314 196 V C -0.918 175.215 176.094 0.066 0.000 1.099 196 V CA -0.996 61.339 62.300 0.057 0.000 0.989 196 V CB 2.826 34.688 31.823 0.065 0.000 1.040 196 V HN 0.178 nan 8.190 nan 0.000 0.434 197 K N 2.336 122.794 120.400 0.096 0.000 2.559 197 K HA 0.620 4.940 4.320 0.000 0.000 0.249 197 K C -1.293 175.361 176.600 0.090 0.000 0.958 197 K CA -0.468 55.873 56.287 0.091 0.000 0.901 197 K CB 1.281 33.849 32.500 0.113 0.000 1.124 197 K HN 0.759 nan 8.250 nan 0.000 0.437 198 V N 5.725 125.678 119.914 0.065 0.000 2.439 198 V HA 0.181 4.301 4.120 0.000 0.000 0.271 198 V C 0.265 176.389 176.094 0.050 0.000 1.040 198 V CA -0.071 62.264 62.300 0.059 0.000 1.002 198 V CB 0.599 32.451 31.823 0.049 0.000 1.000 198 V HN 0.750 nan 8.190 nan 0.000 0.477 199 Q N 2.568 122.399 119.800 0.053 0.000 2.576 199 Q HA 0.362 4.702 4.340 0.000 0.000 0.249 199 Q C 1.320 177.340 176.000 0.033 0.000 1.041 199 Q CA -0.148 55.678 55.803 0.038 0.000 0.928 199 Q CB 1.276 30.037 28.738 0.038 0.000 1.302 199 Q HN 0.759 nan 8.270 nan 0.000 0.504 200 S N 0.009 115.724 115.700 0.025 0.000 2.428 200 S HA -0.109 4.361 4.470 0.000 0.000 0.230 200 S C 0.925 175.539 174.600 0.023 0.000 1.014 200 S CA 1.424 59.638 58.200 0.022 0.000 0.957 200 S CB -0.183 63.027 63.200 0.016 0.000 0.784 200 S HN 0.759 nan 8.310 nan 0.000 0.499 201 N N 1.276 119.992 118.700 0.025 0.000 2.194 201 N HA 0.187 4.927 4.740 0.000 0.000 0.231 201 N C -0.050 175.478 175.510 0.030 0.000 1.247 201 N CA -0.436 52.628 53.050 0.024 0.000 0.884 201 N CB 0.365 38.863 38.487 0.019 0.000 1.146 201 N HN 0.783 nan 8.380 nan 0.000 0.516 202 R N -2.164 118.360 120.500 0.040 0.000 2.829 202 R HA 0.434 4.774 4.340 0.000 0.000 0.284 202 R C -2.278 174.063 176.300 0.069 0.000 1.006 202 R CA -0.850 55.281 56.100 0.051 0.000 0.844 202 R CB 0.366 30.702 30.300 0.060 0.000 1.309 202 R HN -0.198 nan 8.270 nan 0.000 0.494 203 V N 1.475 121.434 119.914 0.076 0.000 2.407 203 V HA 0.354 4.474 4.120 0.000 0.000 0.291 203 V C -0.973 175.193 176.094 0.120 0.000 1.018 203 V CA -0.633 61.723 62.300 0.094 0.000 0.842 203 V CB 1.102 32.973 31.823 0.081 0.000 0.996 203 V HN 0.725 nan 8.190 nan 0.000 0.426 204 H N 3.832 122.936 119.070 0.056 0.000 2.473 204 H HA 0.699 5.255 4.556 0.000 0.000 0.327 204 H C -0.877 174.505 175.328 0.091 0.000 1.105 204 H CA -0.337 55.750 56.048 0.066 0.000 1.280 204 H CB 1.757 31.547 29.762 0.046 0.000 1.450 204 H HN 0.388 nan 8.280 nan 0.000 0.492 205 V N 6.680 126.361 119.914 -0.387 0.000 2.357 205 V HA 0.068 4.188 4.120 0.000 0.000 0.281 205 V C 1.044 177.000 176.094 -0.230 0.000 1.015 205 V CA -0.695 61.527 62.300 -0.131 0.000 0.827 205 V CB 1.043 32.925 31.823 0.098 0.000 1.018 205 V HN 0.951 nan 8.190 nan 0.000 0.432 206 N N 4.036 122.715 118.700 -0.035 0.000 2.270 206 N HA -0.113 4.627 4.740 0.000 0.000 0.181 206 N C 1.712 177.239 175.510 0.028 0.000 1.016 206 N CA 1.376 54.468 53.050 0.071 0.000 0.870 206 N CB 0.408 38.991 38.487 0.160 0.000 0.979 206 N HN 0.733 nan 8.380 nan 0.000 0.431 207 A N 0.301 123.119 122.820 -0.003 0.000 2.119 207 A HA 0.124 4.444 4.320 0.000 0.000 0.217 207 A C 0.412 177.970 177.584 -0.044 0.000 1.153 207 A CA 0.561 52.581 52.037 -0.028 0.000 0.692 207 A CB 0.101 19.075 19.000 -0.044 0.000 0.799 207 A HN 0.244 nan 8.150 nan 0.000 0.458 208 L N -0.401 120.805 121.223 -0.027 0.000 2.401 208 L HA 0.413 4.753 4.340 0.000 0.000 0.266 208 L C 0.207 177.170 176.870 0.155 0.000 0.991 208 L CA -0.250 54.588 54.840 -0.002 0.000 0.818 208 L CB 2.111 44.041 42.059 -0.215 0.000 1.321 208 L HN 0.172 nan 8.230 nan 0.000 0.413 209 S N -0.287 115.508 115.700 0.159 0.000 2.616 209 S HA 0.328 4.798 4.470 0.000 0.000 0.277 209 S C 1.263 176.034 174.600 0.286 0.000 1.234 209 S CA 0.019 58.322 58.200 0.172 0.000 1.028 209 S CB 1.276 64.540 63.200 0.105 0.000 0.988 209 S HN 0.732 nan 8.310 nan 0.000 0.522 210 S N 1.077 116.876 115.700 0.166 0.000 2.389 210 S HA -0.290 4.180 4.470 0.000 0.000 0.231 210 S C 1.373 176.068 174.600 0.160 0.000 1.052 210 S CA 1.674 59.909 58.200 0.058 0.000 1.053 210 S CB -1.142 62.018 63.200 -0.067 0.000 0.886 210 S HN 0.921 nan 8.310 nan 0.000 0.456 211 D N 1.364 121.845 120.400 0.135 0.000 2.378 211 D HA -0.058 4.582 4.640 0.000 0.000 0.222 211 D C 1.701 178.105 176.300 0.174 0.000 0.980 211 D CA 0.583 54.658 54.000 0.124 0.000 0.907 211 D CB -0.290 40.559 40.800 0.082 0.000 0.899 211 D HN 0.505 nan 8.370 nan 0.000 0.527 212 L N -1.102 120.272 121.223 0.252 0.000 2.554 212 L HA 0.128 4.469 4.340 0.000 0.000 0.225 212 L C 1.760 178.796 176.870 0.275 0.000 1.104 212 L CA -0.241 54.745 54.840 0.244 0.000 0.866 212 L CB -0.172 41.988 42.059 0.169 0.000 1.047 212 L HN -0.184 nan 8.230 nan 0.000 0.468 213 F N 1.084 121.083 119.950 0.081 0.000 2.102 213 F HA -0.223 4.304 4.527 0.000 0.000 0.298 213 F C 2.680 178.469 175.800 -0.018 0.000 1.105 213 F CA 1.409 59.432 58.000 0.040 0.000 1.239 213 F CB -0.810 38.195 39.000 0.010 0.000 0.991 213 F HN 0.049 nan 8.300 nan 0.000 0.474 214 A N 0.171 123.098 122.820 0.178 0.000 1.948 214 A HA -0.167 4.153 4.320 0.000 0.000 0.220 214 A C 2.510 180.076 177.584 -0.030 0.000 1.177 214 A CA 1.894 53.965 52.037 0.058 0.000 0.636 214 A CB -1.639 17.392 19.000 0.053 0.000 0.815 214 A HN 0.422 nan 8.150 nan 0.000 0.449 215 G N -0.782 108.009 108.800 -0.015 0.000 2.598 215 G HA2 0.166 4.126 3.960 0.000 0.000 0.215 215 G HA3 0.166 4.126 3.960 0.000 0.000 0.215 215 G C 0.637 175.174 174.900 -0.605 0.000 1.131 215 G CA -0.019 45.008 45.100 -0.123 0.000 0.785 215 G HN 0.499 nan 8.290 nan 0.000 0.539 216 I N 1.914 122.094 120.570 -0.651 0.000 2.741 216 I HA 0.057 4.227 4.170 0.000 0.000 0.288 216 I C -1.845 173.913 176.117 -0.598 0.000 1.192 216 I CA -1.518 59.242 61.300 -0.900 0.000 1.426 216 I CB 0.853 38.584 38.000 -0.448 0.000 1.367 216 I HN -0.059 nan 8.210 nan 0.000 0.563 217 P HA -0.025 nan 4.420 nan 0.000 0.266 217 P C -0.268 176.839 177.300 -0.322 0.000 1.193 217 P CA 0.085 62.950 63.100 -0.392 0.000 0.770 217 P CB 0.406 31.881 31.700 -0.375 0.000 0.836 218 T N 0.147 114.545 114.554 -0.260 0.000 2.936 218 T HA 0.710 5.060 4.350 0.000 0.000 0.282 218 T C 0.261 174.826 174.700 -0.226 0.000 1.003 218 T CA -0.919 61.045 62.100 -0.227 0.000 1.005 218 T CB 0.618 69.387 68.868 -0.166 0.000 1.097 218 T HN 0.327 nan 8.240 nan 0.000 0.532 219 I N -1.010 119.435 120.570 -0.209 0.000 2.460 219 I HA 0.509 4.679 4.170 0.000 0.000 0.298 219 I C 1.009 177.057 176.117 -0.114 0.000 0.989 219 I CA -1.276 59.913 61.300 -0.185 0.000 1.173 219 I CB 1.820 39.684 38.000 -0.227 0.000 1.338 219 I HN 0.599 nan 8.210 nan 0.000 0.456 220 K N 2.310 122.655 120.400 -0.091 0.000 2.009 220 K HA -0.097 4.223 4.320 0.000 0.000 0.210 220 K C 1.020 177.601 176.600 -0.031 0.000 1.049 220 K CA 1.589 57.841 56.287 -0.058 0.000 0.929 220 K CB -0.133 32.338 32.500 -0.048 0.000 0.714 220 K HN 0.736 nan 8.250 nan 0.000 0.440 221 S N -0.128 115.564 115.700 -0.012 0.000 2.565 221 S HA 0.247 4.717 4.470 0.000 0.000 0.290 221 S C -2.323 172.315 174.600 0.063 0.000 1.150 221 S CA -1.840 56.371 58.200 0.019 0.000 1.058 221 S CB 1.429 64.644 63.200 0.025 0.000 1.032 221 S HN -0.141 nan 8.310 nan 0.000 0.510 222 P HA 0.126 nan 4.420 nan 0.000 0.241 222 P C 0.738 178.158 177.300 0.200 0.000 1.191 222 P CA 0.489 63.672 63.100 0.138 0.000 0.771 222 P CB 0.069 31.814 31.700 0.075 0.000 0.929 223 T N -4.119 110.507 114.554 0.120 0.000 3.040 223 T HA 0.219 4.570 4.350 0.000 0.000 0.266 223 T C 0.254 174.960 174.700 0.011 0.000 1.005 223 T CA -0.320 61.769 62.100 -0.017 0.000 0.906 223 T CB -0.204 68.626 68.868 -0.064 0.000 1.082 223 T HN 0.238 nan 8.240 nan 0.000 0.531 224 E N -0.447 119.888 120.200 0.224 0.000 2.412 224 E HA 0.686 5.036 4.350 0.000 0.000 0.279 224 E C -1.990 174.762 176.600 0.252 0.000 0.984 224 E CA -1.253 55.294 56.400 0.244 0.000 0.788 224 E CB 2.163 31.919 29.700 0.093 0.000 1.277 224 E HN 0.012 nan 8.360 nan 0.000 0.455 225 V N 1.349 121.376 119.914 0.189 0.000 2.709 225 V HA 0.591 4.711 4.120 0.000 0.000 0.308 225 V C -0.506 175.583 176.094 -0.009 0.000 1.062 225 V CA 0.158 62.445 62.300 -0.022 0.000 0.901 225 V CB 2.019 33.705 31.823 -0.229 0.000 1.003 225 V HN 0.970 nan 8.190 nan 0.000 0.425 226 T N 3.885 118.408 114.554 -0.051 0.000 2.881 226 T HA 0.436 4.786 4.350 0.000 0.000 0.278 226 T C 1.239 175.922 174.700 -0.027 0.000 0.982 226 T CA -0.523 61.560 62.100 -0.028 0.000 0.989 226 T CB 1.245 70.090 68.868 -0.039 0.000 1.058 226 T HN 0.545 nan 8.240 nan 0.000 0.529 227 L N 0.599 121.821 121.223 -0.001 0.000 2.131 227 L HA 0.001 4.341 4.340 0.000 0.000 0.210 227 L C 2.645 179.514 176.870 -0.001 0.000 1.092 227 L CA 0.895 55.743 54.840 0.014 0.000 0.759 227 L CB -0.599 41.475 42.059 0.024 0.000 0.903 227 L HN 0.662 nan 8.230 nan 0.000 0.435 228 L N -0.041 121.166 121.223 -0.027 0.000 2.017 228 L HA -0.225 4.116 4.340 0.000 0.000 0.208 228 L C 2.527 179.308 176.870 -0.148 0.000 1.073 228 L CA 1.641 56.444 54.840 -0.061 0.000 0.745 228 L CB -0.147 41.866 42.059 -0.078 0.000 0.894 228 L HN 0.352 nan 8.230 nan 0.000 0.432 229 E N -0.370 119.733 120.200 -0.161 0.000 2.106 229 E HA -0.249 4.101 4.350 0.000 0.000 0.192 229 E C 1.955 178.435 176.600 -0.200 0.000 0.984 229 E CA 1.175 57.441 56.400 -0.223 0.000 0.806 229 E CB -0.055 29.510 29.700 -0.225 0.000 0.750 229 E HN 0.568 nan 8.360 nan 0.000 0.458 230 E N 0.832 120.959 120.200 -0.121 0.000 2.085 230 E HA -0.214 4.137 4.350 0.000 0.000 0.194 230 E C 1.669 178.287 176.600 0.030 0.000 0.994 230 E CA 1.256 57.645 56.400 -0.020 0.000 0.801 230 E CB -0.041 29.729 29.700 0.117 0.000 0.743 230 E HN 0.158 nan 8.360 nan 0.000 0.453 231 D N 0.286 120.699 120.400 0.022 0.000 2.144 231 D HA -0.106 4.534 4.640 0.000 0.000 0.199 231 D C 1.706 178.048 176.300 0.069 0.000 0.984 231 D CA 1.064 55.114 54.000 0.083 0.000 0.834 231 D CB 0.142 41.025 40.800 0.138 0.000 0.955 231 D HN 0.005 nan 8.370 nan 0.000 0.465 232 K N -0.258 120.068 120.400 -0.124 0.000 2.057 232 K HA -0.033 4.287 4.320 0.000 0.000 0.206 232 K C 2.171 178.715 176.600 -0.093 0.000 1.050 232 K CA 0.648 56.770 56.287 -0.275 0.000 0.935 232 K CB 0.030 32.168 32.500 -0.603 0.000 0.715 232 K HN 0.210 nan 8.250 nan 0.000 0.439 233 I N 0.706 121.209 120.570 -0.112 0.000 2.163 233 I HA -0.346 3.824 4.170 0.000 0.000 0.240 233 I C 2.400 178.556 176.117 0.066 0.000 1.081 233 I CA 1.033 62.288 61.300 -0.074 0.000 1.353 233 I CB -0.346 37.560 38.000 -0.157 0.000 1.054 233 I HN 0.239 nan 8.210 nan 0.000 0.407 234 C N 0.825 120.186 119.300 0.101 0.000 2.440 234 C HA -0.067 4.393 4.460 0.000 0.000 0.278 234 C C 2.952 178.012 174.990 0.117 0.000 1.295 234 C CA 0.915 60.003 59.018 0.117 0.000 1.738 234 C CB -1.751 26.057 27.740 0.113 0.000 1.987 234 C HN 0.679 nan 8.230 nan 0.000 0.492 235 G N -1.158 107.734 108.800 0.152 0.000 2.402 235 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 235 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 235 G C 1.402 176.409 174.900 0.179 0.000 1.162 235 G CA 0.954 46.159 45.100 0.176 0.000 0.777 235 G HN 0.579 nan 8.290 nan 0.000 0.539 236 Y N 1.249 121.592 120.300 0.071 0.000 2.145 236 Y HA -0.134 4.416 4.550 0.000 0.000 0.286 236 Y C 2.820 178.723 175.900 0.004 0.000 1.145 236 Y CA 1.707 59.833 58.100 0.043 0.000 1.148 236 Y CB -0.264 38.189 38.460 -0.011 0.000 0.981 236 Y HN 0.037 nan 8.280 nan 0.000 0.507 237 V N 0.412 120.434 119.914 0.179 0.000 2.343 237 V HA -0.311 3.809 4.120 0.000 0.000 0.247 237 V C 2.661 178.733 176.094 -0.038 0.000 1.051 237 V CA 1.793 64.118 62.300 0.041 0.000 1.036 237 V CB -1.596 30.249 31.823 0.037 0.000 0.654 237 V HN 0.562 nan 8.190 nan 0.000 0.451 238 A N 0.685 123.501 122.820 -0.006 0.000 1.930 238 A HA -0.061 4.259 4.320 0.000 0.000 0.217 238 A C 2.413 179.962 177.584 -0.058 0.000 1.175 238 A CA 1.715 53.737 52.037 -0.025 0.000 0.627 238 A CB -1.218 17.781 19.000 -0.002 0.000 0.815 238 A HN 0.538 nan 8.150 nan 0.000 0.443 239 G N -0.516 108.255 108.800 -0.048 0.000 2.479 239 G HA2 -0.014 3.946 3.960 0.000 0.000 0.220 239 G HA3 -0.014 3.946 3.960 0.000 0.000 0.220 239 G C 1.380 176.231 174.900 -0.082 0.000 1.115 239 G CA 1.191 46.270 45.100 -0.034 0.000 0.757 239 G HN 0.713 nan 8.290 nan 0.000 0.560 240 G N 0.738 109.463 108.800 -0.124 0.000 2.443 240 G HA2 -0.086 3.874 3.960 0.000 0.000 0.219 240 G HA3 -0.086 3.874 3.960 0.000 0.000 0.219 240 G C 1.715 176.561 174.900 -0.091 0.000 1.131 240 G CA 0.481 45.516 45.100 -0.108 0.000 0.775 240 G HN 0.450 nan 8.290 nan 0.000 0.547 241 L N -0.479 120.682 121.223 -0.104 0.000 2.079 241 L HA -0.083 4.257 4.340 0.000 0.000 0.210 241 L C 2.821 179.609 176.870 -0.136 0.000 1.081 241 L CA 1.529 56.312 54.840 -0.094 0.000 0.752 241 L CB -0.271 41.736 42.059 -0.086 0.000 0.896 241 L HN 0.330 nan 8.230 nan 0.000 0.433 242 M N -1.525 117.925 119.600 -0.250 0.000 2.257 242 M HA -0.120 4.360 4.480 0.000 0.000 0.260 242 M C 2.155 178.272 176.300 -0.305 0.000 1.102 242 M CA 1.383 56.465 55.300 -0.363 0.000 1.169 242 M CB -0.004 32.202 32.600 -0.657 0.000 1.323 242 M HN 0.016 nan 8.290 nan 0.000 0.447 243 Y N 0.216 120.482 120.300 -0.056 0.000 2.574 243 Y HA 0.118 4.668 4.550 0.000 0.000 0.294 243 Y C 2.056 177.925 175.900 -0.051 0.000 1.142 243 Y CA 0.843 58.909 58.100 -0.057 0.000 1.314 243 Y CB -0.871 37.541 38.460 -0.081 0.000 0.991 243 Y HN 0.376 nan 8.280 nan 0.000 0.555 244 A N -0.903 121.949 122.820 0.054 0.000 2.470 244 A HA 0.570 4.890 4.320 0.000 0.000 0.251 244 A C 2.147 179.745 177.584 0.025 0.000 1.245 244 A CA 0.480 52.539 52.037 0.037 0.000 0.932 244 A CB -0.559 18.450 19.000 0.015 0.000 1.037 244 A HN 0.236 nan 8.150 nan 0.000 0.522 245 A N 1.648 124.474 122.820 0.009 0.000 1.948 245 A HA -0.099 4.221 4.320 0.000 0.000 0.220 245 A C 0.142 177.737 177.584 0.019 0.000 1.177 245 A CA 2.171 54.210 52.037 0.004 0.000 0.636 245 A CB -1.510 17.482 19.000 -0.014 0.000 0.815 245 A HN 0.437 nan 8.150 nan 0.000 0.449 246 P HA -0.126 nan 4.420 nan 0.000 0.217 246 P C 0.872 178.190 177.300 0.030 0.000 1.150 246 P CA 1.403 64.520 63.100 0.028 0.000 0.832 246 P CB -0.032 31.688 31.700 0.034 0.000 0.787 247 K N -1.092 119.329 120.400 0.036 0.000 2.444 247 K HA 0.053 4.373 4.320 0.000 0.000 0.193 247 K C 0.925 177.551 176.600 0.044 0.000 1.024 247 K CA -0.129 56.182 56.287 0.040 0.000 1.077 247 K CB 0.072 32.600 32.500 0.047 0.000 0.833 247 K HN 0.017 nan 8.250 nan 0.000 0.517 248 R N 2.482 123.007 120.500 0.041 0.000 2.210 248 R HA 0.077 4.417 4.340 0.000 0.000 0.338 248 R C -0.770 175.557 176.300 0.045 0.000 1.062 248 R CA -0.203 55.927 56.100 0.049 0.000 0.902 248 R CB 0.392 30.718 30.300 0.042 0.000 1.050 248 R HN -0.109 nan 8.270 nan 0.000 0.461 249 K N 2.525 122.958 120.400 0.054 0.000 2.326 249 K HA 0.057 4.377 4.320 0.000 0.000 0.275 249 K C 0.330 176.952 176.600 0.037 0.000 1.018 249 K CA -0.119 56.194 56.287 0.042 0.000 0.962 249 K CB 0.979 33.506 32.500 0.045 0.000 0.953 249 K HN 0.806 nan 8.250 nan 0.000 0.475 250 S N 0.739 116.454 115.700 0.024 0.000 2.553 250 S HA -0.071 4.399 4.470 0.000 0.000 0.271 250 S C 1.432 176.038 174.600 0.010 0.000 1.362 250 S CA -0.621 57.589 58.200 0.015 0.000 1.010 250 S CB 0.492 63.698 63.200 0.010 0.000 0.865 250 S HN 0.348 nan 8.310 nan 0.000 0.543 251 V N 1.611 121.527 119.914 0.002 0.000 2.515 251 V HA -0.098 4.022 4.120 0.000 0.000 0.250 251 V C 2.421 178.508 176.094 -0.012 0.000 1.058 251 V CA 1.602 63.896 62.300 -0.009 0.000 1.064 251 V CB -0.785 31.032 31.823 -0.011 0.000 0.675 251 V HN 0.793 nan 8.190 nan 0.000 0.461 252 V N -0.058 119.853 119.914 -0.006 0.000 2.871 252 V HA -0.036 4.084 4.120 0.000 0.000 0.256 252 V C 2.427 178.520 176.094 -0.003 0.000 1.082 252 V CA 1.633 63.929 62.300 -0.005 0.000 1.105 252 V CB 0.087 31.909 31.823 -0.002 0.000 0.713 252 V HN 0.493 nan 8.190 nan 0.000 0.473 253 A N -0.094 122.727 122.820 0.002 0.000 1.898 253 A HA 0.124 4.444 4.320 0.000 0.000 0.214 253 A C 2.323 179.910 177.584 0.004 0.000 1.183 253 A CA 1.527 53.568 52.037 0.006 0.000 0.622 253 A CB -0.760 18.249 19.000 0.014 0.000 0.824 253 A HN 0.725 nan 8.150 nan 0.000 0.444 254 A N -1.064 121.755 122.820 -0.002 0.000 2.119 254 A HA 0.086 4.406 4.320 0.000 0.000 0.217 254 A C 1.935 179.500 177.584 -0.032 0.000 1.153 254 A CA 1.202 53.229 52.037 -0.016 0.000 0.692 254 A CB -0.536 18.439 19.000 -0.042 0.000 0.799 254 A HN 0.531 nan 8.150 nan 0.000 0.458 255 M N -0.373 119.213 119.600 -0.024 0.000 2.696 255 M HA 0.194 4.674 4.480 0.000 0.000 0.220 255 M C -0.941 175.350 176.300 -0.015 0.000 1.133 255 M CA 0.358 55.644 55.300 -0.024 0.000 1.016 255 M CB -0.349 32.240 32.600 -0.019 0.000 1.740 255 M HN 0.238 nan 8.290 nan 0.000 0.502 256 L N 0.000 121.217 121.223 -0.011 0.000 2.949 256 L HA 0.000 4.340 4.340 0.000 0.000 0.249 256 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 256 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502